Information card for entry 1564242

Structure parameters

• Formula: C42 H38 N2 O6
• Calculated formula: C42 H38 N2 O6
• SMILES: O1[C@H](c2ccccc2)[C@]2(OC3=C([C@H](O[C@]4(C(=O)N(c5c4cccc5C)C)C3)c3ccccc3)CC2)C(=O)C[C@]21C(=O)N(c1c2cccc1C)C
• Title of publication: Combining palladium and ammonium halide catalysts for Morita−Baylis−Hillman carbonates of methyl vinyl ketone: From 1,4-carbodipoles to ion pairs
• Authors of publication: Yang, Yang; Zhu, Bo; Zhu, Lei; Jiang, Ying; Guo, Chun-Ling; Gu, Jing; ouyang, qin; Du, Wei; Chen, Ying-Chun
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.66433 ± 0.00013 Å
• b: 12.43414 ± 0.00015 Å
• c: 28.761 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3456.14 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No